Li3YCl6
(mv_id: mv-22830819)

Number of Elements 3
Chemical system Cl-Li-Y
Number of sites 40
M3GNet IAP Relaxation Results
Relaxed energy -172.2718 eV
Relaxed Ehull 0.0330 eV/atom
Property Predictions
Property Value Units Model
E_f -2.3412 eV/atom m3gnet vmatbench_0.0.1.0
E_g 4.5354 eV m3gnet v0.0.1
K 27.1672 GPa m3gnet v0.0.1
G 12.4526 GPa m3gnet v0.0.1
metal_prob 0.0048 None m3gnet v0.0.1
e_above_hull_from_E_f 0.0386 eV/atom m3gnet vmatbench_0.0.1.0
E_g_exp 7.1269 eV m3gnet-4fi-megnet vmf_2020.pbe_gllb_hse_exp_disorder
E_g_hse 6.5770 eV m3gnet-4fi-megnet vmf_2020.pbe_gllb_hse_exp_disorder
Relaxed lattice parameters
a 12.3389
b 11.1930
c 6.5187
alpha 90.0000
beta 90.0000
gamma 90.0000
Relaxed coordinates
Species a b c
Li 0.8716 0.1366 0.5113
Li 0.1284 0.8634 0.0113
Li 0.6284 0.6366 0.0113
Li 0.3716 0.3634 0.5113
Li 0.6057 0.0519 0.4974
Li 0.3943 0.9481 0.9974
Li 0.8943 0.5519 0.9974
Li 0.1057 0.4481 0.4974
Li 0.8570 0.9475 0.0027
Li 0.1430 0.0525 0.5027
Li 0.6430 0.4475 0.5027
Li 0.3570 0.5525 0.0027
Y 0.6278 0.2579 -0.0010
Y 0.3722 0.7421 0.4990
Y 0.8722 0.7579 0.4990
Y 0.1278 0.2421 -0.0010
Cl 0.7329 0.4462 0.1569
Cl 0.2671 0.5538 0.6569
Cl 0.7671 0.9462 0.6569
Cl 0.2329 0.0538 0.1569
Cl 0.5157 0.2507 0.3440
Cl 0.4843 0.7493 0.8440
Cl 0.9843 0.7507 0.8440
Cl 0.0157 0.2493 0.3440
Cl 0.7467 0.2759 0.6631
Cl 0.2533 0.7241 0.1631
Cl 0.7533 0.7759 0.1631
Cl 0.2467 0.2241 0.6631
Cl 0.5181 0.0824 0.8307
Cl 0.4819 0.9176 0.3307
Cl 0.9819 0.5824 0.3307
Cl 0.0181 0.4176 0.8307
Cl 0.7552 0.1023 0.1918
Cl 0.2448 0.8977 0.6918
Cl 0.7448 0.6023 0.6918
Cl 0.2552 0.3977 0.1918
Cl 0.5026 0.4186 0.8103
Cl 0.4974 0.5814 0.3103
Cl 0.9974 0.9186 0.3103
Cl 0.0026 0.0814 0.8103
Source
Parent ICSD_IDs [34672]
Substitution {'Li+': 'Li+', 'Al3+': 'Y3+', 'F-': 'Cl-'}